3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 860579
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(C2CN(C(=O)CCc3n[nH]c(c3C)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H27N5O/c1-4-22-11-9-19-18(22)15-6-5-10-23(12-15)17(24)8-7-16-13(2)14(3)20-21-16/h9,11,15H,4-8,10,12H2,1-3H3,(H,20,21)
• InChIKey: MCSWKZJFEQRTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-(1-ethyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9286834
• LogD (pH = 7.4): 1.5686886
• Log P: 1.5977433
• Molar Refractivity: 95.7197 cm^3
• Polarizability: 35.887753 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.05
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5